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Showing metabocard for 3-Methyl-2-phenylbutanal (HMDB0033562)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:17:52 UTC
Update Date2023-02-21 17:23:26 UTC
HMDB IDHMDB0033562
Secondary Accession Numbers
  • HMDB33562
Metabolite Identification
Common Name3-Methyl-2-phenylbutanal
Description3-Methyl-2-phenylbutanal belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. 3-Methyl-2-phenylbutanal is a bitter, fruity, and green tasting compound. Based on a literature review very few articles have been published on 3-Methyl-2-phenylbutanal.
Structure
Data?1677000206
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033562 (3-Methyl-2-phenylbutanal)

  Mrv0541 05061307112D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033562 (3-Methyl-2-phenylbutanal)

HMDB0033562
     RDKit          3D
3-Methyl-2-phenylbutanal
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.8048   -1.0526   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -0.3188   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    1.1481   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -0.6820    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -0.2500    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.3965    2.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -0.2147    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -1.1280   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -0.7464   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    0.5851   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    1.5064   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.1116    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -2.1082    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.9208   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.4846    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.6689   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.2269   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    1.4536    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    1.7833   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -1.8137    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.4854    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -2.1781   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -1.4479   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.8993   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    2.5571   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.8320    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0033562 (3-Methyl-2-phenylbutanal)

  Mrv0541 05061307112D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033562

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3

> <INCHI_KEY>
UKEXEDXJYSMZGZ-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.611127778264866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-phenylbutanal

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.7269518926666665

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.6713508347221

> <JCHEM_PKA_STRONGEST_BASIC>
-7.13227755265566

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.164300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-phenylbutanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033562 (3-Methyl-2-phenylbutanal)

HMDB0033562
     RDKit          3D
3-Methyl-2-phenylbutanal
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.8048   -1.0526   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -0.3188   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867    1.1481   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -0.6820    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -0.2500    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.3965    2.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -0.2147    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -1.1280   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -0.7464   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    0.5851   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    1.5064   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    1.1116    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -2.1082    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.9208   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -0.4846    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.6689   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.2269   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    1.4536    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    1.7833   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -1.8137    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -0.4854    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -2.1781   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554   -1.4479   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.8993   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    2.5571   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.8320    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0033562 (3-Methyl-2-phenylbutanal)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8   11   12                                                       
CONECT    9    1    2   11                                                  
CONECT   10    6    7   11                                                  
CONECT   11    8    9   10                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0033562 (3-Methyl-2-phenylbutanal)

COMPND    HMDB0033562
HETATM    1  C1  UNL     1      -2.805  -1.053  -0.167  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.526  -0.319  -0.610  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.887   1.148  -0.549  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.491  -0.682   0.425  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.889  -0.250   1.790  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.119   0.396   2.480  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.878  -0.215   0.118  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.882  -1.128  -0.219  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.174  -0.746  -0.510  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.533   0.585  -0.478  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.564   1.506  -0.149  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.255   1.112   0.145  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.626  -2.108   0.027  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.568  -0.921  -0.985  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.212  -0.485   0.696  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.254  -0.669  -1.608  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.929   1.227  -0.950  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.859   1.454   0.512  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.268   1.783  -1.197  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.435  -1.814   0.445  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.855  -0.485   2.219  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.636  -2.178  -0.253  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.955  -1.448  -0.771  1.00  0.00           H  
HETATM   24  H12 UNL     1       4.542   0.899  -0.704  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.806   2.557  -0.113  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.497   1.832   0.405  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    7   20
CONECT    5    6    6   21
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0033562 (3-Methyl-2-phenylbutanal)

CC(C)C(C=O)C1=CC=CC=C1
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INCHI for HMDB0033562 (3-Methyl-2-phenylbutanal)

InChI=1S/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methyl-2-phenyl-butraldehydeHMDB
3-Methyl-2-phenylbutyraldehydeHMDB
a-(1-Methylethyl)benzeneacetaldehyde, 9ciHMDB
alpha-(1-Methylethyl)-benzeneacetaldehydeHMDB
alpha-(1-Methylethyl)benzeneacetaldehydeHMDB
alpha-IsopropylphenylacetaldehydeHMDB
alpha-PhenylisopentanalHMDB
alpha-PhenylisovaleraldehydeHMDB
FEMA 2738HMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name3-methyl-2-phenylbutanal
Traditional Name3-methyl-2-phenylbutanal
CAS Registry Number2439-44-3
SMILES
CC(C)C(C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3
InChI KeyUKEXEDXJYSMZGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenylacetaldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility237.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.005 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011631
KNApSAcK IDNot Available
Chemspider ID15962892
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12255414
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .